Metabolite alpha-caboxymethylbutylhydroxychromanol

Name

alpha-caboxymethylbutylhydroxychromanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 320.429
Monoisotopic: 320.198759382

Chemical Formula

C₁₉H₂₈O₄

InChI Key

QWPNLVBAEZJBMI-JEOXALJRSA-N

InChI

InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11-,19+/m0/s1

IUPAC Name

(2S)-5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid

SMILES

C[C@@H](CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v6r-0689000000-ba54d07c249aceb7a145
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-7c67341a3266dbe166bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02vi-0593000000-c74263194cbbd4a2394c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ldr-3592000000-9336627745a8a0e116e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-0981000000-39a59cd0f215abb1fed9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-9640000000-217c9d98228f567ad346

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.50475	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.86275	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.1521	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties